166416882
  -OEChem-06142410242D

 40 41  0     1  0  0  0  0  0999 V2000
    2.3100    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741   -0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3100    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2382    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  3  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166416882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHwAYCAAADEzBmBQxAILAAgDKGiFSEAoCAAAgAAAIiIFICIgKJjKA1RGEcAAk1gGYmAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3,3-trifluoro-2-hydroxy-2-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3,3,3-tris(fluoranyl)-2-oxidanyl-2-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3,3-trifluoro-2-hydroxy-2-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16F3N3O2/c1-2-3-9-14(21-22-14)10-11-20-13(23)15(24,16(17,18)19)12-7-5-4-6-8-12/h1,4-8,24H,3,9-11H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YAJASWAKDHSWDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
339.11946125

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C(C2=CC=CC=C2)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C(C2=CC=CC=C2)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
74

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.11946125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
14  4  3

$$$$
